molinate_CONF17_octanol

Title:	molinate_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367294
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF17_octanol
S	1.682181	-0.898464	0.173331
O	1.124744	1.651412	0.541455
N	-0.534326	0.452211	-0.423686
C	-3.194111	-1.210136	0.251994
C	-3.348154	0.247743	0.674599
C	-1.765590	-1.669322	-0.000193
C	-2.909663	1.256571	-0.386794
C	-1.005599	-0.798635	-0.994513
C	-1.430390	1.608296	-0.378988
C	0.693430	0.598477	0.105001
C	3.276186	-0.227761	0.717018
C	4.057523	0.454123	-0.386943
H	-3.640466	-1.853637	1.014064
H	-3.781456	-1.369470	-0.658183
H	-4.402513	0.421057	0.899928
H	-2.808708	0.432786	1.609191
H	-1.784588	-2.693286	-0.382570
H	-1.205707	-1.704175	0.938702
H	-3.429568	2.204203	-0.225743
H	-3.228300	0.916379	-1.375670
H	-0.155172	-1.343503	-1.404104
H	-1.630916	-0.567232	-1.858676
H	-1.213146	2.278730	-1.215245
H	-1.217937	2.164472	0.533198
H	3.116882	0.428891	1.571126
H	3.816229	-1.101474	1.085384
H	5.030376	0.773218	-0.008605
H	4.231064	-0.220236	-1.225371
H	3.542191	1.337035	-0.761074

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.812813
S1	C10	1.795308
O2	C10	1.218686
N3	C10	1.344726
N3	C8	1.453464
N3	C9	1.463373
C4	C6	1.521553
C4	C5	1.525692
C4	H13	1.092738
C4	H14	1.094890
C5	H15	1.092009
C5	H16	1.094854
C5	C7	1.528582
C6	H17	1.093195
C6	C8	1.524583
C6	H18	1.093713
C7	H19	1.092815
C7	C9	1.520533
C7	H20	1.093223
C8	H21	1.089895
C8	H22	1.091488
C9	H23	1.093619
C9	H24	1.089289
C11	H25	1.089068
C11	H26	1.091199
C11	C12	1.514656
C12	H27	1.091515
C12	H29	1.088611
C12	H28	1.089880

Solvation input


CPCM Dielectric	-0.01555668Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-881.46820820	Eh
Nuclear Repulsion	865.94704803	Eh
Electronic Energy	-1747.41525623	Eh
One Electron Energy	-2924.77956174	Eh
Two Electron Energy	1177.36430550	Eh
Potential Energy	-1759.96640276	Eh
Kinetic Energy	878.49819455	Eh
Virial Ratio	2.00338079
Dispersion correction	-0.011745867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.23644	6.24033	-0.99610
y	-0.45994	-0.37884	-0.83878
z	-1.54438	0.94304	-0.60134
μ [Debye]			3.64584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.4682082	Eh
Final Single Point Energy	-881.47995407
CPCM Dielectric	-0.01555668	Eh
Nuclear Repulsion	865.94704803	Eh
Dispersion correction	-0.011745867	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License